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PUBCHEM-ZINC05115833

 MMsINC code: MMs03203622
Type: Ionized
Formula: C19H26F3N4O+
SMILES:   FC(F)(F)c1ccc(NC(=O)CCCCC([NH2+]CCc2nc[nH]c2)C)cc1
InChI:   InChI=1/C19H25F3N4O/c1-14(24-11-10-17-12-23-13-25-17)4-2-3-5-18(27)26-16-8-6-15(7-9-16)19(20,21)22/h6-9,12-14,24H,2-5,10-11H2,1H3,(H,23,25)(H,26,27)/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.438 g/mol  logS: -3.78702  SlogP: 3.43347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294002  Sterimol/B1: 2.30766  Sterimol/B2: 3.13261  Sterimol/B3: 3.87984
  Sterimol/B4: 8.18661  Sterimol/L: 22.0911 
 
 Surface and Volume Properties
  Accessible surface: 706.447  Positive charged surface: 454.615  Negative charged surface: 251.832  Volume: 364
  Hydrophobic surface: 460.128  Hydrophilic surface: 246.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03203621
PUBCHEM-ZINC05115833